Gaussian 09 GINC-KIMIK2076 CBGUSER 000089227 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,4,5,7,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20537.inp" -scrdir="/scratch/" chk=000089227.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 7 5 7 20 4 6 13 5 14 15 16 17 8 9 18 19 10 21 11 22 12 23 12 24 25 1.4342 1.4315 1.4621 1.4615 1.0192 1.5348 1.512 1.0986 1.528 1.0986 1.0963 1.0968 1.0952 1.3954 1.3956 1.0972 1.0943 1.395 1.0866 1.3949 1.0868 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 5 5 7 1 1 1 4 4 6 3 3 3 5 5 14 2 2 2 4 4 16 3 3 8 1 1 1 2 2 18 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 7 20 20 4 6 13 6 13 13 5 14 15 14 15 15 4 16 17 16 17 17 8 9 9 2 18 19 18 19 19 10 21 21 11 22 22 12 23 23 12 24 24 11 25 25 111.6085 110.1558 109.5161 109.6014 109.6661 109.2395 107.3564 111.6871 110.1497 108.6348 110.473 109.9133 110.7397 108.5506 110.0058 107.0737 110.3871 110.1158 109.2709 110.1756 109.594 107.2366 120.0525 120.0471 119.9005 113.3217 109.3631 106.8452 111.3178 108.6517 107.0507 120.0539 121.4081 118.5336 120.0502 120.6393 119.3104 119.9924 120.0204 119.9869 119.9965 120.0036 119.9999 120.0065 119.9999 119.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 7 3 3 3 7 7 7 20 20 20 5 5 5 20 20 20 1 1 1 6 6 6 13 13 13 1 1 4 4 13 13 3 3 3 14 14 14 15 15 15 3 3 9 9 3 3 8 8 6 6 21 21 6 6 22 22 8 8 23 23 9 9 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 7 7 7 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 6 13 2 18 19 4 16 17 4 16 17 1 18 19 1 18 19 5 14 15 5 14 15 5 14 15 8 9 8 9 8 9 2 16 17 2 16 17 2 16 17 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 -56.7492 -179.4582 62.9181 60.0405 -64.7884 179.6718 54.4876 -67.3805 175.0805 175.1008 53.2326 -64.3064 -58.201 65.5655 -176.7939 -178.7629 -54.9964 62.6442 54.1639 -65.6005 176.2948 175.4098 55.6454 -62.4593 -63.7784 176.4571 58.3525 31.4728 -148.5117 -90.0203 89.9952 148.2892 -31.6954 -53.6262 68.2067 -174.0255 66.956 -171.2112 -53.4433 -176.1874 -54.3546 63.4133 -179.9737 0.804 0.0108 -179.2114 179.9828 -0.1388 -0.0018 179.8766 -0.0169 -179.8223 179.2275 -0.5778 -0.0012 179.9553 -179.8812 0.0753 0.014 -179.9427 179.8194 -0.1373 -0.0049 179.9518 -179.9614 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4595 LenP2D= 16103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.74D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00212 0.00670 0.01144 0.01544 0.01759 0.02152 0.02152 0.02155 0.02156 0.02157 0.02159 0.02171 0.02185 0.03412 0.03787 0.04856 0.05050 0.05438 0.06191 0.06561 0.07652 0.07920 0.08190 0.08757 0.08957 0.09811 0.11790 0.12400 0.12844 0.14747 0.15957 0.15982 0.16000 0.16002 0.16020 0.16812 0.19953 0.21938 0.21997 0.22215 0.23704 0.24470 0.27919 0.29149 0.31367 0.33565 0.33839 0.34006 0.34093 0.34225 0.34370 0.34647 0.34923 0.35133 0.35218 0.35261 0.35272 0.35370 0.36219 0.37967 0.39271 0.42185 0.42499 0.44692 0.46233 0.46462 0.46725 0.49273 RFO step: Lambda=-2.68361098D-08. 1 2 3 0.00211088 0.00000208 0.00000000 0.00000265 0.00000219 0.00000219 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.79723 2.77865 2.78364 2.75202 1.93268 2.93976 2.87038 2.11062 2.92400 2.08723 2.09135 2.11837 2.08615 2.67639 2.67834 2.12401 2.08128 2.67089 2.06723 2.66963 2.07477 2.67280 2.07144 2.67313 2.07123 2.07113 1.91690 1.96764 2.04372 2.02594 1.91646 1.89203 1.88803 1.96302 1.88805 1.91496 1.92484 1.89387 1.91096 1.90848 1.93068 1.89435 1.88475 1.96165 1.91429 1.90119 1.92259 1.87951 2.11234 2.08956 2.08062 1.93175 1.86362 1.85343 1.96494 1.92861 1.91718 2.09826 2.07170 2.11305 2.10462 2.09015 2.08838 2.10112 2.08968 2.09239 2.09480 2.09283 2.09552 2.08691 2.09904 2.09721 -1.01121 3.12120 1.04573 1.06521 -1.07903 -3.12422 1.01018 -1.08734 3.10562 -2.85442 1.33125 -0.75898 -1.08755 0.99667 -3.13566 2.76926 -1.42971 0.72114 0.96712 -1.12292 3.09545 3.07558 0.98553 -1.07928 -1.08981 3.10333 1.03852 0.45048 -2.73043 -1.67195 1.43032 2.50887 -0.67204 -0.94059 1.19450 -3.03080 1.14060 -3.00749 -0.94961 -3.05722 -0.92213 1.13575 3.09973 -0.06121 -0.00275 3.11950 -3.09603 0.05430 0.00697 -3.12589 -0.00393 3.13516 -3.12572 0.01337 -0.00450 -3.13799 3.12837 -0.00512 0.00642 3.14116 -3.13266 0.00208 -0.00222 -3.13696 3.13126 -0.00349 0.00004 0.00006 -0.00002 -0.00005 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00008 0.00014 0.00009 0.00011 -0.00021 0.00009 -0.00005 -0.00011 0.00001 -0.00002 0.00004 -0.00002 -0.00007 0.00002 0.00004 0.00003 0.00004 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00034 -0.00076 -0.00076 -0.00006 0.00001 -0.00020 0.00013 0.00015 -0.00005 0.00001 0.00005 0.00004 0.00001 -0.00005 -0.00007 -0.00001 0.00005 0.00003 0.00005 -0.00006 -0.00006 0.00016 -0.00014 -0.00001 0.00002 0.00009 0.00002 0.00003 0.00005 -0.00021 0.00000 0.00011 -0.00010 0.00001 0.00007 -0.00009 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00016 0.00002 0.00019 0.00006 -0.00004 0.00015 0.00035 0.00027 0.00029 -0.00229 -0.00237 -0.00235 -0.00023 -0.00008 -0.00030 0.00239 0.00253 0.00232 -0.00001 -0.00007 -0.00004 0.00005 0.00000 0.00003 0.00017 0.00012 0.00015 -0.00316 -0.00282 -0.00319 -0.00285 -0.00343 -0.00309 -0.00038 -0.00030 -0.00037 -0.00030 -0.00022 -0.00030 -0.00041 -0.00033 -0.00040 0.00043 0.00062 0.00009 0.00029 -0.00052 -0.00044 -0.00018 -0.00010 0.00000 0.00001 -0.00020 -0.00019 0.00018 0.00005 0.00011 -0.00002 0.00000 -0.00007 -0.00001 -0.00008 -0.00009 -0.00002 0.00004 0.00011 -0.00004 0.00003 0.00003 0.00007 0.00004 -0.00003 0.00004 0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00002 -0.00012 -0.00013 0.00000 -0.00002 0.00000 0.00006 0.00002 -0.00006 0.00008 -0.00005 0.00010 -0.00005 -0.00003 -0.00004 0.00007 -0.00004 -0.00007 -0.00002 0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00009 0.00016 -0.00005 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00013 -0.00018 -0.00010 0.00017 0.00000 0.00004 -0.00024 -0.00024 -0.00022 -0.00058 -0.00057 -0.00056 0.00002 0.00009 0.00018 0.00035 0.00042 0.00051 -0.00007 -0.00002 0.00000 -0.00006 -0.00001 0.00001 -0.00009 -0.00004 -0.00002 -0.00041 -0.00040 -0.00043 -0.00043 -0.00045 -0.00045 0.00025 0.00023 0.00028 0.00020 0.00018 0.00023 0.00010 0.00008 0.00013 -0.00008 -0.00003 -0.00009 -0.00003 0.00015 0.00000 0.00016 0.00001 0.00009 0.00008 0.00004 0.00003 -0.00023 -0.00009 -0.00008 0.00006 -0.00016 0.00001 -0.00015 0.00001 0.00023 0.00006 0.00009 -0.00008 0.00015 -0.00005 0.00017 0.00016 0.00016 -0.00024 0.00012 -0.00003 -0.00007 -0.00001 0.00000 0.00002 0.00000 -0.00008 0.00003 0.00007 0.00002 0.00006 -0.00004 -0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00032 -0.00090 -0.00090 -0.00005 -0.00001 -0.00020 0.00019 0.00017 -0.00011 0.00009 0.00000 0.00014 -0.00004 -0.00008 -0.00011 0.00006 0.00001 -0.00004 0.00002 -0.00005 -0.00001 0.00018 -0.00016 -0.00001 0.00000 0.00007 -0.00007 0.00019 0.00000 -0.00020 0.00000 0.00009 -0.00008 0.00001 0.00007 -0.00008 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00016 0.00009 0.00023 -0.00004 0.00019 0.00011 0.00003 0.00006 -0.00287 -0.00294 -0.00291 -0.00021 0.00001 -0.00012 0.00273 0.00295 0.00282 -0.00009 -0.00009 -0.00004 -0.00001 -0.00001 0.00004 0.00009 0.00008 0.00013 -0.00357 -0.00323 -0.00362 -0.00327 -0.00388 -0.00353 -0.00013 -0.00006 -0.00009 -0.00010 -0.00004 -0.00007 -0.00031 -0.00024 -0.00027 0.00034 0.00059 0.00000 0.00025 -0.00037 -0.00044 -0.00003 -0.00010 0.00009 0.00009 -0.00017 -0.00017 -0.00005 -0.00003 0.00002 0.00004 -0.00016 -0.00006 -0.00016 -0.00006 0.00014 0.00004 0.00013 0.00003 2.79738 2.77860 2.78381 2.75218 1.93284 2.93952 2.87051 2.11059 2.92392 2.08721 2.09135 2.11839 2.08615 2.67631 2.67837 2.12408 2.08130 2.67095 2.06719 2.66961 2.07477 2.67276 2.07143 2.67314 2.07123 2.07112 1.91688 1.96732 2.04283 2.02504 1.91641 1.89202 1.88783 1.96320 1.88821 1.91485 1.92492 1.89387 1.91110 1.90844 1.93060 1.89425 1.88481 1.96166 1.91426 1.90122 1.92255 1.87950 2.11252 2.08940 2.08061 1.93176 1.86368 1.85336 1.96513 1.92861 1.91698 2.09826 2.07179 2.11298 2.10463 2.09022 2.08830 2.10114 2.08964 2.09240 2.09481 2.09282 2.09553 2.08688 2.09906 2.09722 -1.01118 3.12104 1.04581 1.06545 -1.07907 -3.12403 1.01028 -1.08731 3.10568 -2.85729 1.32830 -0.76189 -1.08775 0.99668 -3.13578 2.77199 -1.42676 0.72396 0.96703 -1.12302 3.09541 3.07557 0.98552 -1.07925 -1.08972 3.10341 1.03865 0.44691 -2.73366 -1.67557 1.42705 2.50499 -0.67557 -0.94072 1.19444 -3.03090 1.14050 -3.00753 -0.94968 -3.05752 -0.92237 1.13548 3.10007 -0.06061 -0.00275 3.11976 -3.09639 0.05386 0.00694 -3.12599 -0.00384 3.13525 -3.12589 0.01320 -0.00455 -3.13802 3.12839 -0.00508 0.00626 3.14110 -3.13283 0.00201 -0.00208 -3.13692 3.13139 -0.00346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.007962 0.002111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.059018e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 7 5 7 20 4 6 13 5 14 15 16 17 8 9 18 19 10 21 11 22 12 23 12 24 25 1.4802 1.4704 1.473 1.4563 1.0227 1.5557 1.5189 1.1169 1.5473 1.1045 1.1067 1.121 1.1039 1.4163 1.4173 1.124 1.1014 1.4134 1.0939 1.4127 1.0979 1.4144 1.0962 1.4146 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 5 5 7 1 1 1 4 4 6 3 3 3 5 5 14 2 2 2 4 4 16 3 3 8 1 1 1 2 2 18 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 7 20 20 4 6 13 6 13 13 5 14 15 14 15 15 4 16 17 16 17 17 8 9 9 2 18 19 18 19 19 10 21 21 11 22 22 12 23 23 12 24 24 11 25 25 109.8301 112.7374 117.0966 116.0781 109.8053 108.4051 108.1762 112.4726 108.1771 109.7189 110.285 108.511 109.4902 109.3478 110.62 108.5385 107.9884 112.3941 109.681 108.9304 110.1564 107.6879 121.0283 119.7229 119.211 110.6813 106.7774 106.1938 112.5829 110.5012 109.8463 120.2215 118.6999 121.0691 120.5858 119.757 119.6553 120.3851 119.7297 119.885 120.0235 119.9105 120.0644 119.5714 120.2661 120.1613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 7 3 3 3 7 7 7 20 20 20 5 5 5 20 20 20 1 1 1 6 6 6 13 13 13 1 1 4 4 13 13 3 3 3 14 14 14 15 15 15 3 3 9 9 3 3 8 8 6 6 21 21 6 6 22 22 8 8 23 23 9 9 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 7 7 7 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 6 13 2 18 19 4 16 17 4 16 17 1 18 19 1 18 19 5 14 15 5 14 15 5 14 15 8 9 8 9 8 9 2 16 17 2 16 17 2 16 17 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -57.9381 178.8315 59.9159 61.0322 -61.8239 -179.0045 57.8788 -62.3003 177.9388 -163.5462 76.2748 -43.4862 -62.3118 57.1052 -179.6604 158.6669 -81.9162 41.3183 55.4119 -64.3388 177.356 176.2175 56.4668 -61.8384 -62.4415 177.8078 59.5026 25.8104 -156.4422 -95.7959 81.9515 143.7476 -38.505 -53.8918 68.4398 -173.6523 65.3517 -172.3167 -54.4088 -175.1657 -52.8341 65.0738 177.6012 -3.5069 -0.1575 178.7344 -177.3893 3.111 0.3992 -179.1005 -0.2254 179.6312 -179.0907 0.7659 -0.2579 -179.7937 179.2423 -0.2935 0.368 179.9753 -179.4883 0.119 -0.1271 -179.7348 179.408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,8,9,4,5,7,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416967 0.000000 1.434221 2.869621 0.000000 2.427791 2.455429 1.534790 0.000000 2.849843 1.462115 2.516126 1.528003 0.000000 2.402517 4.251488 1.511952 2.521235 3.865039 0.000000 1.431528 1.461479 2.370326 2.809065 2.397147 3.695738 0.000000 2.775456 4.748333 2.519218 3.348284 4.652454 1.395446 4.177405 0.000000 3.644581 5.358032 2.519241 3.348065 4.711393 1.395552 4.827631 2.415861 0.000000 4.139416 6.134420 3.802685 4.572623 5.966014 2.417224 5.556311 1.394967 2.789742 0.000000 4.765940 6.617527 3.802592 4.572301 6.011943 2.417181 6.060300 2.789665 1.394863 2.415974 0.000000 4.963791 6.946336 4.303006 5.074898 6.545244 2.791054 6.364699 2.415895 2.415928 1.394776 1.394859 0.000000 2.050358 3.257241 1.098595 2.173508 2.792722 2.134109 2.615388 3.353333 2.639247 4.509726 4.007184 4.768944 0.000000 2.730978 2.746381 2.170475 1.098563 2.147022 2.737215 3.245631 3.118268 3.720432 4.277469 4.734272 4.963853 3.080451 0.000000 3.380271 3.402481 2.179273 1.096328 2.164011 2.802149 3.794467 3.806288 3.176996 4.832972 4.354453 5.058901 2.510375 1.765218 0.000000 3.300168 2.108033 2.827881 2.166519 1.096802 4.234886 2.710231 5.240492 4.857966 6.529715 6.226745 6.949084 2.660965 3.058166 2.467711 0.000000 3.824803 2.096240 3.463821 2.157931 1.095201 4.664526 3.345616 5.361179 5.459351 6.614706 6.694355 7.196375 3.808356 2.430683 2.515732 1.764745 0.000000 2.072341 2.122645 2.659353 3.244987 2.712429 4.036286 1.097185 4.763065 4.942243 6.098874 6.239752 6.731915 2.426205 3.947611 4.041200 2.564990 3.721967 0.000000 2.038298 2.087187 3.294216 3.792135 3.340830 4.440599 1.094292 4.658746 5.651382 5.990673 6.791322 6.935120 3.589762 4.039455 4.825567 3.703630 4.162857 1.762212 0.000000 3.285024 1.019233 3.781351 3.341860 2.042624 5.216434 2.043084 5.749744 6.269565 7.139912 7.564706 7.940949 3.988056 3.682454 4.175789 2.356008 2.411161 2.385528 2.391451 0.000000 2.493521 4.323700 2.745540 3.431849 4.518019 2.169887 3.791043 1.086620 3.410151 2.138876 3.875976 3.390486 3.711717 3.011104 4.133370 5.246763 5.185161 4.565555 4.077408 5.302883 0.000000 4.011207 5.438981 2.732145 3.423060 4.615318 2.162073 4.969813 3.405324 1.086789 3.876472 2.147315 3.396121 2.456396 4.048713 3.031784 4.528345 5.357131 4.877658 5.895769 6.255754 4.318061 0.000000 4.780240 6.731605 4.672358 5.374795 6.709186 3.401513 6.167311 2.154494 3.875920 1.086182 3.400181 2.153966 5.455144 4.922512 5.720274 7.365861 7.306425 6.810940 6.453442 7.728699 2.457501 4.962644 0.000000 5.724385 7.501409 4.672007 5.374713 6.781970 3.401268 6.960052 3.875719 2.154116 3.400137 1.086054 2.154074 4.705462 5.617827 4.990920 6.883556 7.434872 7.033586 7.735610 8.416727 4.962002 2.469986 4.296997 0.000000 6.016085 8.012763 5.389096 6.124673 7.609624 3.877144 7.427667 3.400163 3.400123 2.154029 2.154036 1.086090 5.833712 5.959896 6.058342 8.019434 8.226820 7.799175 7.959372 9.012124 4.283418 4.291074 2.480697 2.480824 0.000000 2.5745867 0.5165325 0.4777822 -9.90331 -9.89667 -9.89628 -9.89440 -9.89379 -9.89236 -9.88972 -0.96187 -0.83274 -0.78125 -0.72500 -0.67492 -0.67247 -0.60763 -0.60104 -0.54453 -0.53138 -0.50654 -0.47595 -0.45938 -0.43833 -0.41618 -0.41009 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76068 -13.98339 -9.96131 -9.94774 -9.91899 -9.90331 -9.89667 -9.89628 -9.89440 -9.89379 -9.89236 -9.88972 -0.96187 -0.83274 -0.78125 -0.72500 -0.67492 -0.67247 -0.60763 -0.60104 -0.54453 -0.53138 -0.50654 -0.47595 -0.45938 -0.43833 -0.41618 -0.41009 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13231 0.85938 0.94102 0.91267 1.00322 1.09121 1.34842 0.18502 0.30396 0.47044 1.15938 0.83093 0.84302 0.74670 0.93744 0.99776 1.11589 0.11124 0.17002 0.33503 1.17436 0.81395 0.74156 0.59745 0.88849 0.76320 0.93480 0.05385 0.03299 0.15066 1.17424 0.81417 0.72824 0.59695 0.86604 0.92442 0.89679 0.06135 0.22746 0.13166 1.17427 0.81423 0.73147 0.61367 0.89115 0.82004 0.94543 0.13647 0.07549 0.25183 1.17435 0.81387 0.75822 0.38122 0.90360 0.89857 0.80869 -0.17194 -0.12540 0.09385 1.17435 0.81422 0.74983 0.60507 0.73783 0.97315 0.88526 0.07711 0.20716 0.12122 1.17434 0.81398 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AuxInfo=1/0/N:12,10,11,8,9,4,5,7,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407365 0.000000 1.480228 2.853425 0.000000 2.484264 2.443725 1.555652 0.000000 2.911705 1.473038 2.546222 1.547312 0.000000 2.432702 4.244425 1.518942 2.556104 3.909619 0.000000 1.470396 1.456306 2.414505 2.861258 2.439044 3.744526 0.000000 2.784785 4.789757 2.555547 3.460907 4.768357 1.416283 4.237217 0.000000 3.726629 5.344596 2.539832 3.319260 4.710753 1.417319 4.910365 2.444158 0.000000 4.182082 6.185132 3.851499 4.670000 6.077518 2.453288 5.643147 1.413376 2.819434 0.000000 4.862800 6.624668 3.843427 4.566262 6.032439 2.458078 6.166437 2.827413 1.412708 2.444630 0.000000 5.049085 6.985375 4.359829 5.127745 6.620163 2.841671 6.477118 2.453651 2.448776 1.414384 1.414561 0.000000 2.114228 3.228337 1.116893 2.179804 2.786302 2.167821 2.642868 3.395777 2.710576 4.574902 4.094958 4.859479 0.000000 2.751540 2.727496 2.175094 1.104512 2.178653 2.761818 3.283622 3.242264 3.672673 4.379353 4.706599 5.003429 3.086762 0.000000 3.437781 3.413108 2.189441 1.106693 2.196600 2.820250 3.851248 3.910326 3.093890 4.914602 4.293308 5.076445 2.501752 1.794991 0.000000 3.373932 2.164404 2.849634 2.185458 1.120993 4.261549 2.765921 5.329515 4.844105 6.616089 6.232042 7.004719 2.628827 3.095961 2.482647 0.000000 3.889617 2.117510 3.506463 2.188621 1.103942 4.727594 3.387022 5.511611 5.455621 6.755563 6.709140 7.281106 3.815296 2.482680 2.571510 1.796469 0.000000 2.092724 2.154371 2.637800 3.246270 2.725706 4.014633 1.123976 4.754620 4.959662 6.118013 6.280886 6.777641 2.367783 3.950642 4.034385 2.576147 3.746300 0.000000 2.068420 2.111235 3.346591 3.856064 3.395234 4.499245 1.101367 4.719754 5.754468 6.086464 6.921713 7.066613 3.627794 4.092119 4.893758 3.771155 4.216537 1.821227 0.000000 3.312402 1.022732 3.864785 3.377205 2.142019 5.265017 2.115723 5.763796 6.359360 7.158461 7.646473 7.996355 4.148464 3.598165 4.271478 2.655776 2.423911 2.667727 2.395023 0.000000 2.407612 4.360815 2.746810 3.574905 4.652474 2.165774 3.786189 1.093932 3.429114 2.188642 3.921139 3.450637 3.695742 3.208314 4.279850 5.339464 5.378848 4.493092 4.061635 5.254931 0.000000 4.099173 5.400103 2.740570 3.344043 4.563893 2.181489 5.042803 3.439988 1.097923 3.917290 2.176243 3.441320 2.522882 3.956973 2.875041 4.463443 5.290871 4.890005 5.992229 6.373230 4.334902 0.000000 4.811560 6.803980 4.729654 5.504527 6.852399 3.444064 6.253356 2.176191 3.915572 1.096160 3.438576 2.178772 5.520677 5.069078 5.841976 7.479774 7.490597 6.831014 6.543288 7.727198 2.521594 5.013403 0.000000 5.837486 7.501655 4.716064 5.345922 6.779255 3.448819 7.075414 3.923439 2.177447 3.439655 1.096050 2.180770 4.801810 5.564997 4.893109 6.866095 7.414292 7.086510 7.880307 8.515886 5.017104 2.502488 4.346700 0.000000 6.111821 8.061305 5.455764 6.183671 7.691380 3.937663 7.552294 3.447073 3.442705 2.182727 2.181763 1.095994 5.935010 6.006007 6.080145 8.081318 8.316777 7.857925 8.105376 9.068050 4.359129 4.346731 2.512961 2.514322 0.000000 2.4867738 0.5106371 0.4641767 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4591 LenP2D= 16045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.07D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.920615493876 -517.983426271622 -0.062810777746 -518.106905071482 -0.123478799861 -518.110792818211 -0.003887746728 -518.114396466198 -0.003603647988 -518.114653704658 -0.000257238460 -518.114666447287 -0.000012742629 -518.114669036544 -0.000002589257 -518.114571119973 0.000097916571 -518.114571381586 -0.000000261613 -518.114571355824 0.000000025762 -518.114571414871 -0.000000059047 -518.114571417063 -0.000000002192 -518.114571417148 -0.000000000085 -518.114571417179 -0.000000000030 -518.114571417 15 5.162112550611e+02 -2.586548667745e+03 8.623606009578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.10458727e-01 -8.25288216e-01 2.83579256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000070905 0.023948025 -0.003858568 -0.004082624 0.005575610 -0.007336122 -0.012382472 -0.012989055 -0.004888621 0.003106618 -0.002924428 -0.003985557 0.001323382 -0.007332889 -0.007344656 0.017670190 0.002991704 0.005202623 0.011114062 0.015073724 0.001385816 0.001708731 0.010830700 -0.008866074 0.000276337 -0.008087850 0.003821157 -0.003596911 0.006770434 -0.004651246 -0.006674008 -0.008656747 0.002739798 -0.013915570 0.001487898 -0.001845282 0.002606186 -0.009835714 0.007436474 -0.002663429 0.004461239 -0.002128221 -0.002666458 -0.005657964 0.000821078 -0.000675478 -0.012111818 0.011185050 0.002646803 -0.002723222 -0.005012379 -0.001466396 -0.011188880 0.015577685 -0.000531162 0.006633404 -0.000360327 0.010977932 0.005320465 -0.002278510 0.006897421 0.001981490 0.001786851 0.003731683 -0.004945657 0.004054953 -0.002252717 0.005425336 -0.003050594 -0.004307926 -0.004710572 0.002313363 -0.006915100 0.000664768 -0.000718693 0.023948025 0.007233784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.124173672156 -518.124231201048 -0.000057528893 -518.124231162192 0.000000038856 -518.124231531481 -0.000000369289 -518.124231561480 -0.000000029998 -518.124231570269 -0.000000008790 -518.124231570460 -0.000000000191 -518.124231570478 -0.000000000018 -518.124231570495 -0.000000000017 -518.124231570 9 5.154669276626e+02 -2.569721524760e+03 8.545292326140e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755641 -13.984866 -9.965388 -9.950232 -9.927015 -9.907037 -9.900526 -9.899889 -9.898706 -9.898027 -9.894479 -9.892692 -0.935649 -0.818968 -0.770249 -0.716375 -0.668269 -0.665736 -0.597837 -0.596355 -0.538835 -0.527734 -0.505125 -0.473645 -0.452510 -0.425958 -0.412407 -0.407309 -0.389683 -0.384297 -0.374590 -0.366477 -0.362865 -0.346706 -0.321577 -0.313195 -0.303437 -0.293200 -0.286561 -0.260857 -0.218985 -0.215195 -0.201377 -0.175669 -0.031471 -0.028867 0.061822 0.065285 0.095585 0.099206 0.103635 0.114067 0.118840 0.121151 0.135759 0.138779 0.146921 0.148657 0.167512 0.173862 0.182637 0.190849 0.193132 0.202472 0.214447 0.223298 0.227167 0.235479 0.254161 0.269153 0.279391 0.289537 0.297565 0.301476 0.305234 0.326296 0.337099 0.343197 0.350497 0.359647 0.364991 0.366831 0.379037 0.389761 0.397972 0.407668 0.416435 0.419968 0.435046 0.442438 0.451721 0.472212 0.476003 0.502502 0.513290 0.544180 0.568859 0.604284 0.609605 0.630140 0.646840 0.647842 0.674535 0.684959 0.737086 0.754437 0.796325 0.854283 0.869346 0.898885 0.913576 0.916931 0.928219 0.940280 0.971738 0.996533 1.005926 1.040726 1.053087 1.062904 1.088845 1.113722 1.119595 1.162943 1.176713 1.190629 1.218335 1.243579 1.307467 1.343049 1.415612 1.473256 1.512619 1.795513 22.333568 22.486421 22.540198 22.563709 22.567208 22.625015 22.666136 22.671819 22.692089 22.786289 31.479941 41.567226 29.117245 22.048745 15.960400 15.958894 15.959327 15.954407 15.955829 15.955057 15.956200 15.956037 15.956623 15.954604 2.344980 1.940264 1.508250 1.518856 1.593289 1.607168 1.622798 1.651768 1.426878 1.515752 1.382098 1.137434 1.068797 1.519367 1.292494 1.245036 1.197656 1.397376 1.277576 1.255515 1.257999 1.429823 1.405294 1.078908 1.151630 1.373260 1.500019 2.012239 1.235341 1.368749 1.990321 1.693160 1.413954 1.405491 1.342118 1.857063 1.336028 1.419145 1.151749 1.314050 1.373887 1.290870 1.265728 1.101447 1.441797 1.333195 1.282012 1.274259 1.459237 1.388151 1.554021 1.431022 1.370857 1.442296 1.417567 1.085545 1.404385 1.231084 1.336687 1.302246 1.541852 1.611116 1.437924 1.959706 1.787663 1.349555 1.291406 2.070344 2.098578 2.012810 1.696437 1.928422 1.827305 1.650540 2.155491 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-0.38530 -0.33227 0.16784 -0.35978 0.24325 0.19415 -0.69561 -0.10035 -0.01254 0.22409 -0.01088 0.26058 -0.05360 -0.28172 -0.38529 -0.20726 -0.55955 -0.70354 0.45555 -0.15957 -0.45413 -0.03553 -0.10998 -0.63122 -0.81708 0.32789 -0.16735 -0.26111 0.03209 -0.19304 -0.48270 0.76659 0.85042 2.49991 0.43010 -0.26277 0.04868 -0.20391 0.62425 -0.46882 0.04551 0.42247 0.11275 -0.12782 -0.04032 -0.02718 0.16826 -0.41996 -0.17749 3.34659 -1.67125 -0.32946 -1.18610 0.02261 -0.70752 0.27098 0.51051 -0.16393 -0.14980 0.49471 -0.14936 0.33450 0.62030 -0.24134 -0.81051 0.09343 0.12404 -0.11018 0.93085 -0.02816 0.65985 0.07128 0.74842 -1.55319 0.42744 1.33126 -1.19194 0.64085 3.13766 -0.94489 0.64895 0.12829 -1.46730 -1.71507 0.12587 -0.08784 0.06392 -0.09183 -0.01493 -0.04243 -0.05046 0.02293 0.06367 0.02248 -0.03686 0.00701 0.00311 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13242 0.85930 0.94654 0.92737 0.99295 1.06273 1.34580 0.20417 0.32029 0.47688 1.15924 0.83120 0.82667 0.71143 0.98323 0.97515 1.12196 0.17627 0.15951 0.34492 1.17444 0.81396 0.73906 0.62252 0.87459 0.74883 0.92491 0.05145 0.03954 0.15132 1.17430 0.81418 0.72879 0.60389 0.85798 0.91043 0.89205 0.05630 0.20801 0.14037 1.17434 0.81427 0.73072 0.62848 0.88064 0.80667 0.93703 0.12946 0.07661 0.24375 1.17440 0.81391 0.75683 0.41629 0.89494 0.89780 0.79327 -0.16547 -0.14639 0.12380 1.17444 0.81425 0.75088 0.61224 0.72979 0.95396 0.87573 0.08214 0.19542 0.12512 1.17439 0.81401 0.75209 0.56221 0.92795 0.90548 0.77804 0.07826 0.18393 0.21861 1.17438 0.81406 0.74998 0.55057 0.91670 0.89770 0.80082 0.07490 0.19766 0.24874 1.17442 0.81414 0.75493 0.52276 0.91522 0.90123 0.78580 -0.00834 0.13154 0.23203 1.17442 0.81415 0.75505 0.51852 0.91858 0.89768 0.78721 0.05264 0.10562 0.20689 1.17442 0.81417 0.75493 0.53170 0.93329 0.88260 0.78637 0.14144 0.02325 0.20095 0.51399 0.29153 0.50975 0.25222 0.51200 0.28209 0.51119 0.30764 0.51621 0.25256 0.51233 0.31591 0.51841 0.25395 0.50197 0.22069 0.51181 0.21446 0.51652 0.25683 0.51632 0.26087 0.51653 0.26114 0.51621 0.25848 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C H H H H H H H H H H H H H -0.268466 -0.289581 -0.140622 -0.386289 -0.421982 0.440612 -0.313982 -0.394983 -0.425505 -0.223724 -0.230744 -0.243131 0.194475 0.238024 0.205910 0.181178 0.231239 0.171757 0.227647 0.277336 0.273724 0.226653 0.222812 0.222331 0.225309 0.00000 8.05380496e-01 -7.13669510e-01 1.22901304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0471 -1.8140 0.3124 2.7529 -55.8769 -68.7792 -74.1552 -0.9339 2.5511 -2.4199 10.3935 -2.5088 -7.8847 -0.9339 2.5511 -2.4199 19.9190 6.4129 0.6244 -7.1399 5.9345 -1.1311 1.5270 -0.5333 -0.8487 12.9023 -2158.3314 -477.1741 -238.6084 55.2080 -3.3120 22.5343 -12.5387 -14.2777 2.0527 -476.1527 -488.5597 -119.0714 -2.8434 -1.5380 -4.1752 0 -518.1242316 6.911E-9 2.372E-5 7.7273253,-1.8652222,-5.8621031,-0.6943173,1.8966891,-1.7991603 C01[X(C10H13N1O1)] 0.8053805 -0.7136695 0.1229013 @ -0.000047161 0.000045626 0.000000971 -0.000055603 0.000024796 0.000011046 0.000027062 -0.000077513 -0.000035206 -0.000009635 0.000032227 0.000050697 0.000009425 0.000019021 0.000004529 -0.000029462 0.000016315 -0.000012421 0.000095684 -0.000055725 -0.000059435 0.000027209 -0.000013657 0.000021687 0.000007754 0.000003342 -0.000001820 -0.000012823 0.000001544 -0.000004257 -0.000002683 -0.000000585 -0.000006170 0.000000002 0.000005662 -0.000002059 -0.000009595 0.000015400 0.000001198 -0.000000374 -0.000005510 -0.000001113 0.000002869 -0.000003907 -0.000009796 0.000004929 -0.000006800 -0.000002538 -0.000003440 -0.000002612 -0.000003599 -0.000005079 0.000010860 0.000026652 -0.000003578 0.000001895 0.000018493 0.000014067 -0.000013568 0.000025166 -0.000009010 0.000001535 -0.000004789 -0.000005779 -0.000001945 -0.000006323 0.000003594 0.000000345 -0.000001735 0.000000530 0.000000741 -0.000006136 0.000001095 0.000002511 -0.000003044 150.11309999999997 AuxInfo=1/0/N:12,10,11,8,9,4,5,7,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000089227 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,4,5,7,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21178.inp" -scrdir="/scratch/" chk=000089227-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000089227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000024 0.012428 0.004624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.245907e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 681.6011492044 146 340 146 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,8,9,4,5,7,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407365 0.000000 1.480229 2.853425 0.000000 2.484263 2.443725 1.555652 0.000000 2.911705 1.473039 2.546222 1.547312 0.000000 2.432702 4.244426 1.518942 2.556104 3.909618 0.000000 1.470395 1.456306 2.414504 2.861257 2.439044 3.744526 0.000000 2.784785 4.789757 2.555547 3.460907 4.768356 1.416283 4.237216 0.000000 3.726629 5.344596 2.539832 3.319259 4.710753 1.417319 4.910364 2.444158 0.000000 4.182083 6.185132 3.851499 4.670000 6.077517 2.453288 5.643146 1.413376 2.819435 0.000000 4.862800 6.624668 3.843427 4.566262 6.032438 2.458078 6.166437 2.827412 1.412708 2.444630 0.000000 5.049085 6.985375 4.359829 5.127745 6.620163 2.841671 6.477117 2.453650 2.448776 1.414384 1.414560 0.000000 2.114228 3.228337 1.116893 2.179804 2.786302 2.167821 2.642868 3.395778 2.710576 4.574903 4.094959 4.859479 0.000000 2.751540 2.727497 2.175094 1.104512 2.178652 2.761818 3.283621 3.242264 3.672672 4.379353 4.706598 5.003429 3.086762 0.000000 3.437781 3.413109 2.189441 1.106694 2.196600 2.820250 3.851247 3.910327 3.093889 4.914602 4.293307 5.076445 2.501752 1.794992 0.000000 3.373931 2.164404 2.849634 2.185458 1.120993 4.261549 2.765920 5.329515 4.844105 6.616089 6.232042 7.004719 2.628827 3.095960 2.482647 0.000000 3.889617 2.117510 3.506463 2.188622 1.103942 4.727595 3.387022 5.511612 5.455621 6.755564 6.709140 7.281106 3.815296 2.482680 2.571510 1.796470 0.000000 2.092724 2.154372 2.637800 3.246270 2.725706 4.014633 1.123976 4.754620 4.959662 6.118013 6.280885 6.777641 2.367783 3.950642 4.034385 2.576147 3.746300 0.000000 2.068420 2.111236 3.346591 3.856064 3.395235 4.499245 1.101368 4.719754 5.754469 6.086464 6.921713 7.066614 3.627794 4.092119 4.893759 3.771155 4.216538 1.821227 0.000000 3.312402 1.022733 3.864785 3.377206 2.142019 5.265018 2.115724 5.763797 6.359360 7.158461 7.646473 7.996356 4.148464 3.598166 4.271479 2.655776 2.423911 2.667727 2.395024 0.000000 2.407612 4.360815 2.746810 3.574904 4.652473 2.165774 3.786189 1.093932 3.429114 2.188642 3.921138 3.450636 3.695742 3.208314 4.279850 5.339463 5.378849 4.493092 4.061635 5.254931 0.000000 4.099173 5.400103 2.740570 3.344043 4.563892 2.181489 5.042802 3.439988 1.097923 3.917290 2.176243 3.441319 2.522883 3.956972 2.875041 4.463442 5.290871 4.890005 5.992229 6.373231 4.334901 0.000000 4.811560 6.803980 4.729654 5.504527 6.852399 3.444064 6.253356 2.176192 3.915573 1.096160 3.438576 2.178772 5.520677 5.069078 5.841976 7.479774 7.490598 6.831014 6.543288 7.727199 2.521594 5.013403 0.000000 5.837486 7.501655 4.716065 5.345923 6.779255 3.448820 7.075414 3.923440 2.177448 3.439654 1.096051 2.180770 4.801811 5.564997 4.893109 6.866095 7.414292 7.086510 7.880307 8.515886 5.017104 2.502489 4.346700 0.000000 6.111821 8.061305 5.455764 6.183670 7.691380 3.937663 7.552293 3.447073 3.442705 2.182727 2.181763 1.095994 5.935011 6.006007 6.080145 8.081318 8.316778 7.857925 8.105376 9.068050 4.359128 4.346731 2.512961 2.514322 0.000000 C10H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,8,9,4,5,7,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.4867740 0.5106372 0.4641767 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4591 LenP2D= 16045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.07D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.943655533335 -517.998565144551 -0.054909611216 -518.114667098974 -0.116101954422 -518.119507316633 -0.004840217659 -518.123896212709 -0.004388896076 -518.124256368771 -0.000360156062 -518.124266217879 -0.000009849108 -518.124269840661 -0.000003622782 -518.124226563235 0.000043277426 -518.124226743473 -0.000000180239 -518.124226726778 0.000000016696 -518.124226771891 -0.000000045113 -518.124226774954 -0.000000003063 -518.124226774998 -0.000000000044 -518.124226775023 -0.000000000025 -518.124226775 15 5.154669388764e+02 -2.569721574622e+03 8.545292597657e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 2.14D+02 7.79D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 4.93D+01 1.85D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 2.21D-01 7.81D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 2.95D-05 8.58D-04. 41 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 1.00D-08 9.23D-06. 3 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 8.09D-13 6.41D-08. 1 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 4.94D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 345 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.047 2.026 107.919 -3.533 11.098 76.223 241.401 5.861 208.816 -8.947 38.289 128.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT868.300S 2017-06-17T13:39:06.000+02:00 -18.75564 -13.98486 -9.96539 -9.95023 -9.92702 -9.90704 -9.90053 -9.89989 -9.89871 -9.89803 -9.89448 -9.89269 -0.93565 -0.81897 -0.77025 -0.71638 -0.66827 -0.66574 -0.59784 -0.59635 -0.53883 -0.52773 -0.50512 -0.47364 -0.45251 -0.42596 -0.41241 -0.40731 -0.38968 -0.38430 -0.37459 -0.36648 -0.36286 -0.34671 -0.32158 -0.31320 -0.30344 -0.29320 -0.28656 -0.26086 -0.21899 -0.21519 -0.20138 -0.17567 -0.03147 -0.02887 0.06182 0.06529 0.09558 0.09921 0.10363 0.11407 0.11884 0.12115 0.13576 0.13878 0.14692 0.14866 0.16751 0.17386 0.18264 0.19085 0.19313 0.20247 0.21445 0.22330 0.22717 0.23548 0.25416 0.26915 0.27939 0.28954 0.29757 0.30148 0.30523 0.32630 0.33710 0.34320 0.35050 0.35965 0.36499 0.36683 0.37904 0.38976 0.39797 0.40767 0.41643 0.41997 0.43505 0.44244 0.45172 0.47221 0.47600 0.50250 0.51329 0.54418 0.56886 0.60429 0.60961 0.63014 0.64684 0.64784 0.67454 0.68496 0.73709 0.75444 0.79633 0.85428 0.86935 0.89888 0.91358 0.91693 0.92822 0.94028 0.97174 0.99653 1.00593 1.04073 1.05309 1.06291 1.08885 1.11372 1.11959 1.16294 1.17671 1.19063 1.21833 1.24358 1.30747 1.34305 1.41561 1.47326 1.51262 1.79551 22.33357 22.48642 22.54020 22.56371 22.56721 22.62502 22.66614 22.67182 22.69209 22.78629 31.47994 41.56723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C H H H H H H H H H H H H H -0.268484 -0.289591 -0.140579 -0.386327 -0.421971 0.440639 -0.313971 -0.395002 -0.425519 -0.223725 -0.230745 -0.243130 0.194467 0.238028 0.205914 0.181175 0.231236 0.171760 0.227648 0.277336 0.273728 0.226657 0.222813 0.222332 0.225310 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.268484 -0.012255 0.053888 0.057616 -0.009559 0.440639 0.085436 -0.121275 -0.198862 -0.000911 -0.008413 -0.017820 0.00000 -8.11659304e-01 7.08192794e-01 1.12936978e-01 1.52047426e+02 2.02551251e+00 1.07918745e+02 -3.53258542e+00 1.10979063e+01 7.62225196e+01 -11.7475 0.0001 0.0009 0.0010 3.6433 7.1316 29.4548 81.9055 109.7243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5113 81.8989 109.7218 221.4212 245.3189 265.7632 296.3641 312.8359 371.6507 402.8245 459.5047 484.4104 523.0381 598.0871 615.9838 670.6557 704.9912 757.1653 804.0371 834.7456 856.4157 887.3141 913.1925 925.5120 955.5285 978.9361 989.6644 996.5906 1008.5063 1026.9085 1033.8001 1069.8008 1082.9017 1103.7097 1151.2393 1170.8597 1183.3075 1184.2007 1208.9127 1217.4215 1261.5698 1289.1850 1310.9314 1317.9616 1331.1441 1344.4529 1384.2662 1388.5718 1427.7385 1438.1574 1440.7406 1460.8616 1470.7520 1484.2128 1593.9662 1616.2485 2808.3768 2848.7492 2894.4028 3001.8254 3051.0759 3076.0758 3082.2633 3109.1624 3124.1617 3137.9937 3155.9471 3170.7632 3526.8729 3.5978 4.1897 3.9812 3.4354 1.8682 3.4553 1.7476 3.3813 1.9758 2.8409 3.7282 2.8280 3.2921 4.4838 6.4103 3.3352 1.8348 1.8202 3.0843 2.7464 1.2508 2.6222 2.5958 1.4264 3.1406 1.3714 6.1821 1.3431 3.8009 2.1161 2.3700 1.9738 1.6029 1.9893 2.1920 1.0546 1.1108 1.3017 1.5366 1.4737 1.4433 1.2000 1.3232 1.2272 1.3066 1.5935 3.1625 1.7094 1.3529 2.1071 1.1123 1.0927 1.1043 2.3917 6.2111 6.1376 1.0705 1.0709 1.0820 1.0607 1.0892 1.1024 1.0912 1.0873 1.0867 1.0929 1.0978 1.0971 1.0768 0.0017 0.0166 0.0282 0.0992 0.0662 0.1438 0.0904 0.1950 0.1608 0.2716 0.4638 0.3910 0.5306 0.9450 1.4331 0.8838 0.5373 0.6148 1.1748 1.1275 0.5405 1.2164 1.2754 0.7198 1.6895 0.7743 3.5675 0.7860 2.2777 1.3148 1.4923 1.3309 1.1075 1.4277 1.7117 0.8518 0.9164 1.0755 1.3231 1.2869 1.3534 1.1750 1.3398 1.2559 1.3641 1.6970 3.5704 1.9419 1.6248 2.5677 1.3604 1.3740 1.4074 3.1042 9.2977 9.4464 4.9743 5.1204 5.3405 5.6312 5.9741 6.1461 6.1079 6.1925 6.2491 6.3404 6.4423 6.4989 7.8918 1.0503 2.0881 1.9021 2.2939 37.7714 25.2856 114.3849 3.5969 4.4690 0.2224 5.1909 8.3063 8.0474 11.8702 0.0820 8.4107 48.4919 59.4783 11.9504 4.0412 0.0876 16.3124 4.6675 1.2065 35.6921 0.3045 0.0567 5.6617 145.9350 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